the total energies of the ground states predicted by these GGA density functionals are reasonably accurate. Density functional theory calculations, implemented in different computational software such as Gaussian[48], SIESTA[49], VASP[50], DMOL3[51]are usually applied to investigate the interactions of...
Gasem, Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: An overview, Corros. Sci. 99 (2015) 1-30.I. Obot, D. Macdonald, Z. Gasem, Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors....
1) density functional theory 密度泛函 1. Comparative studies on the structures of porphyrin(H_2P),using hartree-fock and density functional theory methods; 卟吩结构的HARTREE-FORCK和密度泛函研究比较 2. Study of density functional theory on N-alkylpyridium cations and aluminium chloride anions; ...
Density-functional theory (DFT) has revolutionized computational prediction of atomic-scale properties from first principles in physics, chemistry and materials science. Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting...
densityfunctionaltheory(DFT)high-levelabinitiotheorywatermonomerwatermonomerwaterdimerwaterdimercationinteractionenergyelectronicpropertyIRspectra密度泛函(DFT)是量化计算中非常常用的方法。DFT方法考计了计子相计,效率相计计高,所以很多人喜计用,其中又以B3LYP最计常用。本计计中要用到的是:BLYP,BPW91,MPW1K,B3LYP...
The marriage of density functional theory (DFT) and deep-learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent the DFT Hamiltonian (DeepH) of crystalline materials, aiming to bypass the computationally dema...
The density functional theory (DFT) based software VASP is employed to perform first-principles calculations. In addition thermodynamic properties via the quasiharmonic approach, we proposed that any property, as long as it is dependent on the volume or stain, can be predicted using a quasi-...
Density functional theory (DFT) plays a pivotal role in chemical and materials science because of its relatively high predictive power, applicability, versatility, and computational efficiency. We review recent progress in machine learning (ML) model developments, which have relied heavily on DFT for ...
Our method is coded into Ab initio orbiTaL-free density functionAl theory Software (ATLAS) and is benchmarked in periodic systems of Mg, Al, and Al3Mg. Our current implementation of OF-DFT is shown to be numerically accurate, stable, and efficient. The remainder of this paper is organized ...
Density functional theory (DFT) calculations were performed on a model of a ferrihydrite nanoparticle interacting with chromate ( $$ {\text{CrO}}_{4}^{2 - } $$ ) in water. Two configurations each of monodentate and bidentate adsorbed chromate as well as